4-[2-[5-(aminomethyl)-5-methyl-1,3-dioxan-2-yl]-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

C24H29FN6O3 — CID 22254756

IUPAC4-[2-[5-(aminomethyl)-5-methyl-1,3-dioxan-2-yl]-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
SMILESCC1(CN)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCC4CCCO4)n3)[nH]2)OC1
InChIInChI=1S/C24H29FN6O3/c1-24(12-26)13-33-22(34-14-24)21-30-19(15-4-6-16(25)7-5-15)20(31-21)18-8-9-27-23(29-18)28-11-17-3-2-10-32-17/h4-9,17,22H,2-3,10-14,26H2,1H3,(H,30,31)(H,27,28,29)
InChIKeySYSDCSRSFIBZGH-UHFFFAOYSA-N
MW468.53 g/mol
LogP3.27
Rot. Bonds7

About 4-[2-[5-(aminomethyl)-5-methyl-1,3-dioxan-2-yl]-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

4-[2-[5-(aminomethyl)-5-methyl-1,3-dioxan-2-yl]-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine (PubChem CID 22254756) has the molecular formula C24H29FN6O3 and a molecular weight of 468.53 g/mol. Its IUPAC name is 4-[2-[5-(aminomethyl)-5-methyl-1,3-dioxan-2-yl]-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-[5-(aminomethyl)-5-methyl-1,3-dioxan-2-yl]-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
PubChem CID22254756
Molecular FormulaC24H29FN6O3
Molecular Weight468.53 g/mol
Exact Mass468.23
IUPAC Name4-[2-[5-(aminomethyl)-5-methyl-1,3-dioxan-2-yl]-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
SMILESCC1(CN)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCC4CCCO4)n3)[nH]2)OC1
InChIInChI=1S/C24H29FN6O3/c1-24(12-26)13-33-22(34-14-24)21-30-19(15-4-6-16(25)7-5-15)20(31-21)18-8-9-27-23(29-18)28-11-17-3-2-10-32-17/h4-9,17,22H,2-3,10-14,26H2,1H3,(H,30,31)(H,27,28,29)
InChIKeySYSDCSRSFIBZGH-UHFFFAOYSA-N
XLogP3.27
TPSA120.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(aminomethyl)-5-methyl-1,3-dioxan-2-yl]-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine?
The IUPAC name of 4-[2-[5-(aminomethyl)-5-methyl-1,3-dioxan-2-yl]-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine (CID 22254756) is 4-[2-[5-(aminomethyl)-5-methyl-1,3-dioxan-2-yl]-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[2-[5-(aminomethyl)-5-methyl-1,3-dioxan-2-yl]-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[2-[5-(aminomethyl)-5-methyl-1,3-dioxan-2-yl]-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine is CC1(CN)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCC4CCCO4)n3)[nH]2)OC1.
What is the InChIKey of 4-[2-[5-(aminomethyl)-5-methyl-1,3-dioxan-2-yl]-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine?
The InChIKey is SYSDCSRSFIBZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O3/c1-24(12-26)13-33-22(34-14-24)21-30-19(15-4-6-16(25)7-5-15)20(31-21)18-8-9-27-23(29-18)28-11-17-3-2-10-32-17/h4-9,17,22H,2-3,10-14,26H2,1H3,(H,30,31)(H,27,28,29).
What are the key properties of 4-[2-[5-(aminomethyl)-5-methyl-1,3-dioxan-2-yl]-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine?
4-[2-[5-(aminomethyl)-5-methyl-1,3-dioxan-2-yl]-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine has a molecular weight of 468.53 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(aminomethyl)-5-methyl-1,3-dioxan-2-yl]-4-(4-fluorophenyl)-1H-imidazol-5-yl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine is sourced from PubChem (CID 22254756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).